Re: [Ifeffit] how to consider Jahn-Teller distortion?

2011-08-09 Thread Dominik Samuelis
Dear Enyuan, you can have a look at this paper: M. Vracar et al., Phys. Rev. B 76(2007), 174107. The paper describes an approach where a possible JT distortion for Fe4+ in iron-doped SrTiO3 is analyzed by looking at the Debye-Waller factor. Best regards, Dominik On 09.08.2011 02:47, Enyuan

Re: [Ifeffit] how to consider Jahn-Teller distortion?

2011-08-09 Thread Matt Newville
Hi Matthew, Enyuan, You're absolutely right that the JT distortion is better described as moving the ligand atoms. I was too focused on edit feff.inp to move the atoms and on trying to wrap my mind around R -3 m to do the correct distortion. Enyuan, you'll want to edit the atomic list with a